V001-4616 Screening compound: 4-{[(4E)-1-(diphenylmethyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

V001-4616 Screening compound: 4-{[(4E)-1-(diphenylmethyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
V001-4616 Screening compound: 4-{[(4E)-1-(diphenylmethyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound V001-4616
4-{[(4E)-1-(diphenylmethyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

V001-4616

Molecular Formula

C29H26N4O2S (C29 H26 N4 O2 S)

Compound Name

4-{[(4E)-1-(diphenylmethyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

IUPAC name

4-{[(4E)-1-(diphenylmethyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}-15-dimethyl-2-phenyl-23-dihydro-1H-pyrazol-3-one

SMILES

CC(N(C)N1c2ccccc2)=C(/C=C(\C(N2C(c3ccccc3)c3ccccc3)=O)/N(C)C2=S)C1=O

InChI

InChI=1S/C29H26N4O2S/c1-20-24(27(34)33(31(20)3)23-17-11-6-12-18-23)19-25-28(35)32(29(36)30(25)2)26(21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-19,26H,1-3H3

InChI Key

ZTQJOMLUZDSDCM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19964852

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.62

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.953

Distribution Coefficient, logD

3.953

Water Solubility, LogSw

-4.04

Polar Surface Area

36.785

Acid Dissociation Constant (pKa)

26.29

Base Dissociation Constant (pKb)

-0.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.80

V001-4616 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V001-4616 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V001-4616?
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What is the minimum amount of V001-4616 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V001-4616
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V001-4616
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of V001-4616 available by request